1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one

C20H28N4O2 — CID 72869798

IUPAC1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCCn1nc(Cc2ccc(OC)cc2)nc1CCN1CCCCCC1=O
InChIInChI=1S/C20H28N4O2/c1-3-24-19(12-14-23-13-6-4-5-7-20(23)25)21-18(22-24)15-16-8-10-17(26-2)11-9-16/h8-11H,3-7,12-15H2,1-2H3
InChIKeyWGXZBXUSZSFWRL-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.84
Rot. Bonds7

About 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one

1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one (PubChem CID 72869798) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
PubChem CID72869798
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCCn1nc(Cc2ccc(OC)cc2)nc1CCN1CCCCCC1=O
InChIInChI=1S/C20H28N4O2/c1-3-24-19(12-14-23-13-6-4-5-7-20(23)25)21-18(22-24)15-16-8-10-17(26-2)11-9-16/h8-11H,3-7,12-15H2,1-2H3
InChIKeyWGXZBXUSZSFWRL-UHFFFAOYSA-N
XLogP2.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one with MolForge

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Related Compounds

1-[2-[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 72883681
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 12034000
1-[2-[6-(4-methoxyphenyl)-3-phenyl-2-pyridinyl]ethyl]azepan-2-one
CID 151387176
1-[2-[2-(2,4-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 131918026
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78865696
1-[2-[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]piperidin-2-one
CID 131949463
1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 131914682
1-[2-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]pyrrolidin-2-one
CID 71855025
1-[2-[5-[(2-chlorophenoxy)methyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
CID 72867955
1-[3-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 70708600
1-[3-(4-methoxyphenyl)propanoyl]piperidin-2-one
CID 101318471

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one (CID 72869798) is 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one is CCn1nc(Cc2ccc(OC)cc2)nc1CCN1CCCCCC1=O.
What is the InChIKey of 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The InChIKey is WGXZBXUSZSFWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-24-19(12-14-23-13-6-4-5-7-20(23)25)21-18(22-24)15-16-8-10-17(26-2)11-9-16/h8-11H,3-7,12-15H2,1-2H3.
What are the key properties of 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one has a molecular weight of 356.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]azepan-2-one is sourced from PubChem (CID 72869798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).